[4-[(4-methoxyphenyl)-bis(4-propanoyloxyphenyl)methyl]phenyl] 2,2-dimethylpropanoate

C37H38O7 — CID 145094435

IUPAC[4-[(4-methoxyphenyl)-bis(4-propanoyloxyphenyl)methyl]phenyl] 2,2-dimethylpropanoate
SMILESCCC(=O)Oc1ccc(C(c2ccc(OC)cc2)(c2ccc(OC(=O)CC)cc2)c2ccc(OC(=O)C(C)(C)C)cc2)cc1
InChIInChI=1S/C37H38O7/c1-7-33(38)42-30-19-11-26(12-20-30)37(25-9-17-29(41-6)18-10-25,27-13-21-31(22-14-27)43-34(39)8-2)28-15-23-32(24-16-28)44-35(40)36(3,4)5/h9-24H,7-8H2,1-6H3
InChIKeyRHKCHTLHRTXLBH-UHFFFAOYSA-N
MW594.70 g/mol
LogP7.66
Rot. Bonds10

About [4-[(4-methoxyphenyl)-bis(4-propanoyloxyphenyl)methyl]phenyl] 2,2-dimethylpropanoate

[4-[(4-methoxyphenyl)-bis(4-propanoyloxyphenyl)methyl]phenyl] 2,2-dimethylpropanoate (PubChem CID 145094435) has the molecular formula C37H38O7 and a molecular weight of 594.70 g/mol. Its IUPAC name is [4-[(4-methoxyphenyl)-bis(4-propanoyloxyphenyl)methyl]phenyl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[4-[(4-methoxyphenyl)-bis(4-propanoyloxyphenyl)methyl]phenyl] 2,2-dimethylpropanoate
PubChem CID145094435
Molecular FormulaC37H38O7
Molecular Weight594.70 g/mol
Exact Mass594.26
IUPAC Name[4-[(4-methoxyphenyl)-bis(4-propanoyloxyphenyl)methyl]phenyl] 2,2-dimethylpropanoate
SMILESCCC(=O)Oc1ccc(C(c2ccc(OC)cc2)(c2ccc(OC(=O)CC)cc2)c2ccc(OC(=O)C(C)(C)C)cc2)cc1
InChIInChI=1S/C37H38O7/c1-7-33(38)42-30-19-11-26(12-20-30)37(25-9-17-29(41-6)18-10-25,27-13-21-31(22-14-27)43-34(39)8-2)28-15-23-32(24-16-28)44-35(40)36(3,4)5/h9-24H,7-8H2,1-6H3
InChIKeyRHKCHTLHRTXLBH-UHFFFAOYSA-N
XLogP7.66
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.70
LogP ≤ 57.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

[4-[1-[4-(2,2-dimethylpropanoyloxy)phenyl]-1-(4-methoxyphenyl)ethyl]phenyl] 2,2-dimethylpropanoate
CID 142863748
3-[4-(2,2-dimethylpropanoyloxy)phenyl]-3-methylbutanoic acid
CID 97036311
bis(4-tert-butylphenyl) propanedioate
CID 56991121
bis(4-methoxyphenyl) propanedioate
CID 12000137
[4-[3-[4-[(2-methylpropan-2-yl)oxy]phenyl]pentan-3-yl]phenyl] 2,2-dimethylpropanoate
CID 154933475
[4-[1-(4-methoxyphenyl)-2-phenylbut-3-en-2-yl]phenyl] 2,2-dimethylpropanoate
CID 89454247
[4-(3-methoxy-3-oxopropanoyl)phenyl] 2,2-dimethylpropanoate
CID 20644319
[4-[5-(4-tert-butylphenyl)pyrimidin-2-yl]phenyl] propanoate
CID 158928935
[4-[1-(4-methoxyphenyl)but-3-enyl]phenyl] 2,2-dimethylpropanoate
CID 12965724
[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl] 2,2-dimethylpropanoate
CID 126558090
[4-[2-(4-methoxyphenyl)propan-2-yl]phenyl] acetate
CID 22947159
phenyl propanoate
CID 161258381

Frequently Asked Questions

What is the IUPAC name of [4-[(4-methoxyphenyl)-bis(4-propanoyloxyphenyl)methyl]phenyl] 2,2-dimethylpropanoate?
The IUPAC name of [4-[(4-methoxyphenyl)-bis(4-propanoyloxyphenyl)methyl]phenyl] 2,2-dimethylpropanoate (CID 145094435) is [4-[(4-methoxyphenyl)-bis(4-propanoyloxyphenyl)methyl]phenyl] 2,2-dimethylpropanoate.
What is the SMILES notation for [4-[(4-methoxyphenyl)-bis(4-propanoyloxyphenyl)methyl]phenyl] 2,2-dimethylpropanoate?
The canonical SMILES for [4-[(4-methoxyphenyl)-bis(4-propanoyloxyphenyl)methyl]phenyl] 2,2-dimethylpropanoate is CCC(=O)Oc1ccc(C(c2ccc(OC)cc2)(c2ccc(OC(=O)CC)cc2)c2ccc(OC(=O)C(C)(C)C)cc2)cc1.
What is the InChIKey of [4-[(4-methoxyphenyl)-bis(4-propanoyloxyphenyl)methyl]phenyl] 2,2-dimethylpropanoate?
The InChIKey is RHKCHTLHRTXLBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H38O7/c1-7-33(38)42-30-19-11-26(12-20-30)37(25-9-17-29(41-6)18-10-25,27-13-21-31(22-14-27)43-34(39)8-2)28-15-23-32(24-16-28)44-35(40)36(3,4)5/h9-24H,7-8H2,1-6H3.
What are the key properties of [4-[(4-methoxyphenyl)-bis(4-propanoyloxyphenyl)methyl]phenyl] 2,2-dimethylpropanoate?
[4-[(4-methoxyphenyl)-bis(4-propanoyloxyphenyl)methyl]phenyl] 2,2-dimethylpropanoate has a molecular weight of 594.70 g/mol, XLogP of 7.66, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(4-methoxyphenyl)-bis(4-propanoyloxyphenyl)methyl]phenyl] 2,2-dimethylpropanoate is sourced from PubChem (CID 145094435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).